FMO DATABASE

FMODB ID: RL2V8

Calculation Name: 4KMS-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4KMS

Chain ID: B

ChEMBL ID:

UniProt ID: Q4UN54

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	241
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2939077.151178
FMO2-HF: Nuclear repulsion	2845333.002135
FMO2-HF: Total energy	-93744.149043
FMO2-MP2: Total energy	-94012.71381

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)

Summations of interaction energy for fragment #1(A:-2:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-42.041	-40.198	-0.002	-0.72	-1.121	-0.001

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.839 / q_NPA : 0.903

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	0	HIS	0	0.029	0.035	3.746	1.233	2.751	-0.006	-0.633	-0.879	-0.001
77	A	74	LYS	1	0.919	0.959	3.316	43.345	43.670	0.004	-0.087	-0.242	0.000
4	A	1	MET	0	-0.005	-0.013	5.213	1.662	1.662	0.000	0.000	0.000	0.000
5	A	2	SER	0	0.033	0.041	7.704	1.863	1.863	0.000	0.000	0.000	0.000
6	A	3	GLU	-1	-0.781	-0.854	10.853	-23.564	-23.564	0.000	0.000	0.000	0.000
7	A	4	ILE	0	-0.011	-0.002	10.288	0.298	0.298	0.000	0.000	0.000	0.000
8	A	5	ALA	0	0.016	0.003	14.332	0.941	0.941	0.000	0.000	0.000	0.000
9	A	6	ILE	0	0.014	0.017	17.979	0.046	0.046	0.000	0.000	0.000	0.000
10	A	7	VAL	0	-0.012	-0.009	20.164	0.641	0.641	0.000	0.000	0.000	0.000
11	A	8	THR	0	-0.001	-0.017	23.322	0.115	0.115	0.000	0.000	0.000	0.000
12	A	9	GLY	0	0.050	0.033	25.927	0.323	0.323	0.000	0.000	0.000	0.000
13	A	10	GLY	0	-0.003	-0.001	24.756	0.275	0.275	0.000	0.000	0.000	0.000
14	A	11	THR	0	0.030	0.006	24.882	0.018	0.018	0.000	0.000	0.000	0.000
15	A	12	ARG	1	0.778	0.859	27.114	10.381	10.381	0.000	0.000	0.000	0.000
16	A	13	GLY	0	0.074	0.058	30.524	-0.166	-0.166	0.000	0.000	0.000	0.000
17	A	14	ILE	0	0.006	-0.023	30.846	-0.189	-0.189	0.000	0.000	0.000	0.000
18	A	15	GLY	0	0.039	0.044	28.064	-0.288	-0.288	0.000	0.000	0.000	0.000
19	A	16	LYS	1	0.883	0.956	26.666	10.035	10.035	0.000	0.000	0.000	0.000
20	A	17	ALA	0	0.025	0.011	26.749	-0.343	-0.343	0.000	0.000	0.000	0.000
21	A	18	THR	0	-0.021	-0.034	25.081	-0.181	-0.181	0.000	0.000	0.000	0.000
22	A	19	ALA	0	0.012	0.007	22.699	-0.432	-0.432	0.000	0.000	0.000	0.000
23	A	20	LEU	0	-0.041	-0.022	22.166	-0.562	-0.562	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-0.859	-0.926	23.485	-11.728	-11.728	0.000	0.000	0.000	0.000
25	A	22	LEU	0	0.000	-0.010	20.727	-0.265	-0.265	0.000	0.000	0.000	0.000
26	A	23	LYS	1	0.919	0.956	18.027	14.725	14.725	0.000	0.000	0.000	0.000
27	A	24	ASN	0	-0.071	-0.032	19.211	-0.624	-0.624	0.000	0.000	0.000	0.000
28	A	25	LYS	1	0.840	0.921	20.453	12.142	12.142	0.000	0.000	0.000	0.000
29	A	26	GLY	0	0.018	0.019	16.652	-0.315	-0.315	0.000	0.000	0.000	0.000
30	A	27	LEU	0	-0.039	-0.010	14.845	-1.406	-1.406	0.000	0.000	0.000	0.000
31	A	28	THR	0	-0.022	-0.038	11.310	1.014	1.014	0.000	0.000	0.000	0.000
32	A	29	VAL	0	-0.044	-0.015	14.352	-0.063	-0.063	0.000	0.000	0.000	0.000
33	A	30	VAL	0	-0.002	0.001	15.729	-0.418	-0.418	0.000	0.000	0.000	0.000
34	A	31	ALA	0	0.002	-0.002	18.279	0.663	0.663	0.000	0.000	0.000	0.000
35	A	32	ASN	0	0.021	-0.001	21.985	0.400	0.400	0.000	0.000	0.000	0.000
36	A	33	PHE	0	-0.043	-0.031	23.654	0.574	0.574	0.000	0.000	0.000	0.000
37	A	34	PHE	0	0.039	0.023	26.894	-0.144	-0.144	0.000	0.000	0.000	0.000
38	A	35	SER	0	0.062	0.019	29.434	-0.188	-0.188	0.000	0.000	0.000	0.000
39	A	36	ASN	0	-0.011	-0.002	31.058	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	37	TYR	0	0.093	0.020	26.770	-0.139	-0.139	0.000	0.000	0.000	0.000
41	A	38	ASP	-1	-0.893	-0.927	27.866	-10.209	-10.209	0.000	0.000	0.000	0.000
42	A	39	ALA	0	-0.057	-0.043	29.167	-0.169	-0.169	0.000	0.000	0.000	0.000
43	A	40	ALA	0	0.009	0.004	24.793	-0.181	-0.181	0.000	0.000	0.000	0.000
44	A	41	LYS	1	0.918	0.952	24.633	10.666	10.666	0.000	0.000	0.000	0.000
45	A	42	GLU	-1	-0.814	-0.883	25.137	-10.301	-10.301	0.000	0.000	0.000	0.000
46	A	43	MET	0	-0.052	-0.016	22.539	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	44	GLU	-1	-0.826	-0.891	20.292	-15.683	-15.683	0.000	0.000	0.000	0.000
48	A	45	GLU	-1	-0.862	-0.936	21.722	-11.701	-11.701	0.000	0.000	0.000	0.000
49	A	46	LYS	1	0.804	0.896	24.279	10.257	10.257	0.000	0.000	0.000	0.000
50	A	47	TYR	0	0.015	0.004	22.989	0.384	0.384	0.000	0.000	0.000	0.000
51	A	48	GLY	0	0.011	0.029	19.069	-0.435	-0.435	0.000	0.000	0.000	0.000
52	A	49	ILE	0	-0.068	-0.029	17.657	-0.829	-0.829	0.000	0.000	0.000	0.000
53	A	50	LYS	1	0.853	0.913	12.171	22.859	22.859	0.000	0.000	0.000	0.000
54	A	51	THR	0	-0.080	-0.053	17.841	0.669	0.669	0.000	0.000	0.000	0.000
55	A	52	LYS	1	0.839	0.907	17.524	16.433	16.433	0.000	0.000	0.000	0.000
56	A	53	CYS	0	-0.077	-0.013	21.405	0.469	0.469	0.000	0.000	0.000	0.000
57	A	54	TRP	0	0.080	0.007	20.662	-0.701	-0.701	0.000	0.000	0.000	0.000
58	A	55	ASN	0	-0.007	-0.007	25.662	0.279	0.279	0.000	0.000	0.000	0.000
59	A	56	VAL	0	0.022	-0.001	26.344	-0.046	-0.046	0.000	0.000	0.000	0.000
60	A	57	ALA	0	-0.016	-0.008	28.488	0.070	0.070	0.000	0.000	0.000	0.000
61	A	58	ASP	-1	-0.880	-0.929	29.204	-10.331	-10.331	0.000	0.000	0.000	0.000
62	A	59	PHE	0	-0.004	0.003	27.699	-0.414	-0.414	0.000	0.000	0.000	0.000
63	A	60	GLU	-1	-0.850	-0.946	26.128	-12.337	-12.337	0.000	0.000	0.000	0.000
64	A	61	GLU	-1	-0.872	-0.935	24.613	-12.005	-12.005	0.000	0.000	0.000	0.000
65	A	62	CYS	0	-0.074	-0.024	23.410	-0.586	-0.586	0.000	0.000	0.000	0.000
66	A	63	ARG	1	0.900	0.970	21.982	12.071	12.071	0.000	0.000	0.000	0.000
67	A	64	GLN	0	-0.017	-0.023	19.355	-0.747	-0.747	0.000	0.000	0.000	0.000
68	A	65	ALA	0	-0.020	-0.016	18.824	-1.017	-1.017	0.000	0.000	0.000	0.000
69	A	66	VAL	0	0.014	-0.003	17.547	-0.963	-0.963	0.000	0.000	0.000	0.000
70	A	67	LYS	1	0.898	0.949	15.886	17.255	17.255	0.000	0.000	0.000	0.000
71	A	68	GLU	-1	-0.825	-0.898	14.207	-18.180	-18.180	0.000	0.000	0.000	0.000
72	A	69	ILE	0	-0.050	-0.016	13.548	-1.187	-1.187	0.000	0.000	0.000	0.000
73	A	70	GLU	-1	-0.922	-0.968	11.687	-22.797	-22.797	0.000	0.000	0.000	0.000
74	A	71	GLU	-1	-0.918	-0.956	9.788	-24.746	-24.746	0.000	0.000	0.000	0.000
75	A	72	GLU	-1	-0.861	-0.887	8.810	-27.307	-27.307	0.000	0.000	0.000	0.000
76	A	73	PHE	0	-0.030	-0.035	7.437	-4.589	-4.589	0.000	0.000	0.000	0.000
78	A	75	LYS	1	0.793	0.865	6.957	23.889	23.889	0.000	0.000	0.000	0.000
79	A	76	PRO	0	0.058	0.036	9.518	0.666	0.666	0.000	0.000	0.000	0.000
80	A	77	VAL	0	-0.003	-0.001	13.304	-0.628	-0.628	0.000	0.000	0.000	0.000
81	A	78	SER	0	-0.009	-0.022	14.740	0.827	0.827	0.000	0.000	0.000	0.000
82	A	79	ILE	0	-0.008	-0.006	17.099	1.022	1.022	0.000	0.000	0.000	0.000
83	A	80	LEU	0	-0.010	0.004	19.876	-0.490	-0.490	0.000	0.000	0.000	0.000
84	A	81	VAL	0	0.001	0.003	22.655	0.594	0.594	0.000	0.000	0.000	0.000
85	A	82	ASN	0	0.003	0.002	25.544	-0.339	-0.339	0.000	0.000	0.000	0.000
86	A	83	ASN	0	-0.026	-0.038	28.231	0.648	0.648	0.000	0.000	0.000	0.000
87	A	84	ALA	0	0.023	0.016	30.171	-0.132	-0.132	0.000	0.000	0.000	0.000
88	A	85	GLY	0	0.003	-0.004	32.210	0.142	0.142	0.000	0.000	0.000	0.000
89	A	86	ILE	0	-0.038	-0.014	35.940	0.009	0.009	0.000	0.000	0.000	0.000
90	A	87	THR	0	0.039	0.020	39.162	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	88	LYS	1	0.861	0.918	42.485	7.451	7.451	0.000	0.000	0.000	0.000
92	A	89	ASP	-1	-0.862	-0.918	45.744	-6.870	-6.870	0.000	0.000	0.000	0.000
93	A	90	LYS	1	0.825	0.894	48.609	6.451	6.451	0.000	0.000	0.000	0.000
94	A	91	MET	0	0.019	0.020	51.844	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	92	LEU	0	0.074	0.033	52.275	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	93	HIS	0	0.039	0.019	54.522	-0.111	-0.111	0.000	0.000	0.000	0.000
97	A	94	ARG	1	0.866	0.920	55.533	5.546	5.546	0.000	0.000	0.000	0.000
98	A	95	MET	0	-0.054	0.006	49.124	-0.098	-0.098	0.000	0.000	0.000	0.000
99	A	96	SER	0	-0.005	-0.022	49.282	0.026	0.026	0.000	0.000	0.000	0.000
100	A	97	HIS	0	0.075	0.017	45.512	0.003	0.003	0.000	0.000	0.000	0.000
101	A	98	GLN	0	-0.016	-0.006	42.522	0.024	0.024	0.000	0.000	0.000	0.000
102	A	99	ASP	-1	-0.785	-0.862	44.390	-6.788	-6.788	0.000	0.000	0.000	0.000
103	A	100	TRP	0	0.034	0.021	44.832	-0.063	-0.063	0.000	0.000	0.000	0.000
104	A	101	ASN	0	-0.026	-0.034	42.156	-0.247	-0.247	0.000	0.000	0.000	0.000
105	A	102	ASP	-1	-0.764	-0.859	39.867	-7.987	-7.987	0.000	0.000	0.000	0.000
106	A	103	VAL	0	-0.028	0.001	38.969	-0.227	-0.227	0.000	0.000	0.000	0.000
107	A	104	ILE	0	-0.013	-0.008	39.140	-0.165	-0.165	0.000	0.000	0.000	0.000
108	A	105	ASN	0	-0.009	-0.002	34.858	-0.258	-0.258	0.000	0.000	0.000	0.000
109	A	106	VAL	0	0.010	-0.003	34.359	-0.305	-0.305	0.000	0.000	0.000	0.000
110	A	107	ASN	0	-0.001	0.030	34.085	-0.348	-0.348	0.000	0.000	0.000	0.000
111	A	108	LEU	0	-0.021	0.000	34.712	-0.151	-0.151	0.000	0.000	0.000	0.000
112	A	109	ASN	0	-0.011	-0.024	33.874	-0.163	-0.163	0.000	0.000	0.000	0.000
113	A	110	SER	0	0.006	0.002	30.472	-0.318	-0.318	0.000	0.000	0.000	0.000
114	A	111	CYS	0	0.002	0.011	29.172	-0.454	-0.454	0.000	0.000	0.000	0.000
115	A	112	PHE	0	0.011	0.025	28.994	-0.389	-0.389	0.000	0.000	0.000	0.000
116	A	113	ASN	0	0.011	0.002	28.056	-0.251	-0.251	0.000	0.000	0.000	0.000
117	A	114	MET	0	0.013	0.038	21.932	-0.475	-0.475	0.000	0.000	0.000	0.000
118	A	115	SER	0	0.005	-0.026	24.089	-0.585	-0.585	0.000	0.000	0.000	0.000
119	A	116	SER	0	-0.061	-0.046	24.611	-0.459	-0.459	0.000	0.000	0.000	0.000
120	A	117	SER	0	-0.024	-0.031	22.113	-0.092	-0.092	0.000	0.000	0.000	0.000
121	A	118	VAL	0	0.012	0.013	19.442	-0.691	-0.691	0.000	0.000	0.000	0.000
122	A	119	MET	0	-0.019	0.002	20.128	-0.540	-0.540	0.000	0.000	0.000	0.000
123	A	120	GLU	-1	-0.951	-0.968	20.218	-14.613	-14.613	0.000	0.000	0.000	0.000
124	A	121	GLN	0	0.082	0.035	15.820	-0.544	-0.544	0.000	0.000	0.000	0.000
125	A	122	MET	0	-0.036	0.001	17.469	-0.110	-0.110	0.000	0.000	0.000	0.000
126	A	123	ARG	1	0.868	0.918	19.420	11.875	11.875	0.000	0.000	0.000	0.000
127	A	124	ASN	0	-0.068	-0.036	17.344	0.995	0.995	0.000	0.000	0.000	0.000
128	A	125	GLN	0	-0.087	-0.054	14.133	-1.419	-1.419	0.000	0.000	0.000	0.000
129	A	126	ASP	-1	-0.894	-0.943	16.553	-13.350	-13.350	0.000	0.000	0.000	0.000
130	A	127	TYR	0	0.041	0.019	17.416	0.529	0.529	0.000	0.000	0.000	0.000
131	A	128	GLY	0	0.045	0.014	18.877	-0.713	-0.713	0.000	0.000	0.000	0.000
132	A	129	ARG	1	0.701	0.861	21.024	13.762	13.762	0.000	0.000	0.000	0.000
133	A	130	ILE	0	0.023	0.010	22.996	-0.358	-0.358	0.000	0.000	0.000	0.000
134	A	131	VAL	0	-0.016	-0.002	25.667	0.503	0.503	0.000	0.000	0.000	0.000
135	A	132	ASN	0	0.006	-0.002	28.355	-0.474	-0.474	0.000	0.000	0.000	0.000
136	A	133	ILE	0	0.020	0.008	29.461	0.373	0.373	0.000	0.000	0.000	0.000
137	A	134	SER	0	0.011	-0.002	32.924	0.164	0.164	0.000	0.000	0.000	0.000
138	A	135	SER	0	0.055	0.012	35.833	0.208	0.208	0.000	0.000	0.000	0.000
139	A	136	ILE	0	-0.014	-0.010	38.337	0.077	0.077	0.000	0.000	0.000	0.000
140	A	137	ASN	0	-0.028	-0.012	41.946	0.219	0.219	0.000	0.000	0.000	0.000
141	A	138	ALA	0	-0.031	0.000	39.805	0.080	0.080	0.000	0.000	0.000	0.000
142	A	139	GLN	0	0.041	-0.032	39.053	0.124	0.124	0.000	0.000	0.000	0.000
143	A	140	ALA	0	-0.024	0.001	42.285	0.076	0.076	0.000	0.000	0.000	0.000
144	A	141	GLY	0	0.051	0.050	45.522	0.098	0.098	0.000	0.000	0.000	0.000
145	A	142	GLN	0	-0.040	-0.030	48.504	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	143	VAL	0	0.005	0.003	51.389	0.167	0.167	0.000	0.000	0.000	0.000
147	A	144	GLY	0	-0.008	-0.018	51.689	-0.060	-0.060	0.000	0.000	0.000	0.000
148	A	145	GLN	0	0.074	0.034	46.323	-0.159	-0.159	0.000	0.000	0.000	0.000
149	A	146	THR	0	0.024	-0.002	47.113	-0.137	-0.137	0.000	0.000	0.000	0.000
150	A	147	ASN	0	0.018	-0.011	44.808	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	148	TYR	0	0.043	0.019	39.431	-0.213	-0.213	0.000	0.000	0.000	0.000
152	A	149	SER	0	-0.044	-0.031	42.602	-0.112	-0.112	0.000	0.000	0.000	0.000
153	A	150	ALA	0	-0.026	-0.009	44.027	-0.072	-0.072	0.000	0.000	0.000	0.000
154	A	151	ALA	0	0.033	0.022	39.398	-0.129	-0.129	0.000	0.000	0.000	0.000
155	A	152	LYS	1	0.944	0.987	39.220	7.603	7.603	0.000	0.000	0.000	0.000
156	A	153	ALA	0	-0.023	-0.013	39.676	-0.130	-0.130	0.000	0.000	0.000	0.000
157	A	154	GLY	0	0.024	0.013	39.676	-0.065	-0.065	0.000	0.000	0.000	0.000
158	A	155	ILE	0	0.035	0.013	34.228	-0.168	-0.168	0.000	0.000	0.000	0.000
159	A	156	ILE	0	-0.018	0.007	35.579	-0.216	-0.216	0.000	0.000	0.000	0.000
160	A	157	GLY	0	-0.009	-0.006	37.564	-0.051	-0.051	0.000	0.000	0.000	0.000
161	A	158	PHE	0	0.012	-0.003	29.943	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	159	THR	0	-0.003	-0.007	32.593	-0.309	-0.309	0.000	0.000	0.000	0.000
163	A	160	LYS	1	0.886	0.945	33.383	8.069	8.069	0.000	0.000	0.000	0.000
164	A	161	ALA	0	-0.059	-0.020	35.423	0.034	0.034	0.000	0.000	0.000	0.000
165	A	162	LEU	0	0.079	0.039	27.743	-0.065	-0.065	0.000	0.000	0.000	0.000
166	A	163	ALA	0	0.009	0.032	30.398	-0.283	-0.283	0.000	0.000	0.000	0.000
167	A	164	ARG	1	0.926	0.959	31.379	8.259	8.259	0.000	0.000	0.000	0.000
168	A	165	GLU	-1	-0.960	-0.971	29.800	-10.331	-10.331	0.000	0.000	0.000	0.000
169	A	166	THR	0	-0.036	-0.050	26.758	-0.296	-0.296	0.000	0.000	0.000	0.000
170	A	167	ALA	0	0.029	0.020	27.622	-0.294	-0.294	0.000	0.000	0.000	0.000
171	A	168	SER	0	-0.065	-0.021	29.286	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	169	LYS	1	0.863	0.941	22.278	13.041	13.041	0.000	0.000	0.000	0.000
173	A	170	ASN	0	0.064	0.057	21.790	0.690	0.690	0.000	0.000	0.000	0.000
174	A	171	ILE	0	-0.011	-0.019	22.422	-0.611	-0.611	0.000	0.000	0.000	0.000
175	A	172	THR	0	-0.029	0.004	24.618	0.364	0.364	0.000	0.000	0.000	0.000
176	A	173	VAL	0	0.015	0.004	26.456	-0.341	-0.341	0.000	0.000	0.000	0.000
177	A	174	ASN	0	-0.012	-0.022	29.118	0.746	0.746	0.000	0.000	0.000	0.000
178	A	175	CYS	0	-0.094	-0.038	31.229	-0.073	-0.073	0.000	0.000	0.000	0.000
179	A	176	ILE	0	0.023	0.017	30.978	0.132	0.132	0.000	0.000	0.000	0.000
180	A	177	ALA	0	-0.009	-0.017	34.809	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	178	PRO	0	-0.002	-0.004	35.350	0.221	0.221	0.000	0.000	0.000	0.000
182	A	179	GLY	0	0.020	-0.008	38.259	0.142	0.142	0.000	0.000	0.000	0.000
183	A	180	TYR	0	0.014	0.007	40.408	-0.194	-0.194	0.000	0.000	0.000	0.000
184	A	181	ILE	0	-0.024	0.010	36.056	0.055	0.055	0.000	0.000	0.000	0.000
185	A	182	ALA	0	0.013	-0.007	39.521	0.016	0.016	0.000	0.000	0.000	0.000
186	A	183	THR	0	-0.039	-0.023	34.651	0.072	0.072	0.000	0.000	0.000	0.000
187	A	184	GLU	-1	-0.836	-0.912	34.421	-9.425	-9.425	0.000	0.000	0.000	0.000
188	A	185	MET	0	-0.041	0.007	37.900	0.035	0.035	0.000	0.000	0.000	0.000
189	A	186	VAL	0	-0.006	0.000	39.911	0.183	0.183	0.000	0.000	0.000	0.000
190	A	187	GLY	0	0.013	0.000	42.267	-0.134	-0.134	0.000	0.000	0.000	0.000
191	A	188	ALA	0	-0.031	-0.009	44.708	0.106	0.106	0.000	0.000	0.000	0.000
192	A	189	VAL	0	0.022	0.007	48.169	0.050	0.050	0.000	0.000	0.000	0.000
193	A	190	PRO	0	-0.001	-0.006	50.809	0.013	0.013	0.000	0.000	0.000	0.000
194	A	191	GLU	-1	-0.809	-0.912	51.215	-6.280	-6.280	0.000	0.000	0.000	0.000
195	A	192	ASP	-1	-0.836	-0.894	53.619	-5.579	-5.579	0.000	0.000	0.000	0.000
196	A	193	VAL	0	-0.012	-0.015	51.253	0.008	0.008	0.000	0.000	0.000	0.000
197	A	194	LEU	0	0.016	0.027	47.153	-0.073	-0.073	0.000	0.000	0.000	0.000
198	A	195	ALA	0	0.045	0.007	50.677	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	196	LYS	1	0.780	0.871	53.191	5.606	5.606	0.000	0.000	0.000	0.000
200	A	197	ILE	0	0.004	0.013	47.127	0.025	0.025	0.000	0.000	0.000	0.000
201	A	198	ILE	0	0.037	0.034	47.690	-0.052	-0.052	0.000	0.000	0.000	0.000
202	A	199	ASN	0	-0.013	-0.007	50.028	0.000	0.000	0.000	0.000	0.000	0.000
203	A	200	SER	0	-0.078	-0.041	50.607	0.055	0.055	0.000	0.000	0.000	0.000
204	A	201	ILE	0	0.017	0.027	45.852	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	202	PRO	0	0.005	0.004	48.909	0.078	0.078	0.000	0.000	0.000	0.000
206	A	203	LYS	1	0.899	0.938	45.551	6.730	6.730	0.000	0.000	0.000	0.000
207	A	204	LYS	1	0.806	0.909	48.512	5.866	5.866	0.000	0.000	0.000	0.000
208	A	205	ARG	1	0.773	0.850	40.885	7.531	7.531	0.000	0.000	0.000	0.000
209	A	206	LEU	0	0.050	0.030	42.719	-0.032	-0.032	0.000	0.000	0.000	0.000
210	A	207	GLY	0	-0.008	0.001	40.124	0.004	0.004	0.000	0.000	0.000	0.000
211	A	208	GLN	0	0.020	-0.003	36.743	-0.091	-0.091	0.000	0.000	0.000	0.000
212	A	209	PRO	0	0.015	0.015	32.532	-0.060	-0.060	0.000	0.000	0.000	0.000
213	A	210	GLU	-1	-0.814	-0.932	31.339	-9.650	-9.650	0.000	0.000	0.000	0.000
214	A	211	GLU	-1	-0.824	-0.876	32.268	-8.108	-8.108	0.000	0.000	0.000	0.000
215	A	212	ILE	0	-0.010	0.000	31.821	0.031	0.031	0.000	0.000	0.000	0.000
216	A	213	ALA	0	0.036	0.033	28.264	-0.210	-0.210	0.000	0.000	0.000	0.000
217	A	214	ARG	1	0.967	0.979	28.273	8.775	8.775	0.000	0.000	0.000	0.000
218	A	215	ALA	0	-0.038	-0.014	29.704	-0.057	-0.057	0.000	0.000	0.000	0.000
219	A	216	VAL	0	0.027	0.000	25.716	-0.073	-0.073	0.000	0.000	0.000	0.000
220	A	217	ALA	0	-0.005	-0.009	25.036	-0.294	-0.294	0.000	0.000	0.000	0.000
221	A	218	PHE	0	-0.063	-0.030	25.633	-0.210	-0.210	0.000	0.000	0.000	0.000
222	A	219	LEU	0	-0.010	-0.007	27.963	0.058	0.058	0.000	0.000	0.000	0.000
223	A	220	VAL	0	-0.032	-0.025	22.522	-0.143	-0.143	0.000	0.000	0.000	0.000
224	A	221	ASP	-1	-0.835	-0.902	22.068	-13.284	-13.284	0.000	0.000	0.000	0.000
225	A	222	GLU	-1	-0.897	-0.932	19.876	-14.640	-14.640	0.000	0.000	0.000	0.000
226	A	223	ASN	0	-0.048	-0.047	22.278	0.473	0.473	0.000	0.000	0.000	0.000
227	A	224	ALA	0	-0.036	-0.004	25.596	0.515	0.515	0.000	0.000	0.000	0.000
228	A	225	GLY	0	0.015	-0.001	26.344	0.222	0.222	0.000	0.000	0.000	0.000
229	A	226	PHE	0	-0.046	-0.017	27.025	0.189	0.189	0.000	0.000	0.000	0.000
230	A	227	ILE	0	-0.016	0.004	30.088	0.429	0.429	0.000	0.000	0.000	0.000
231	A	228	THR	0	0.069	0.026	30.188	-0.416	-0.416	0.000	0.000	0.000	0.000
232	A	229	GLY	0	0.009	0.008	31.937	0.296	0.296	0.000	0.000	0.000	0.000
233	A	230	GLU	-1	-0.917	-0.954	34.231	-7.983	-7.983	0.000	0.000	0.000	0.000
234	A	231	THR	0	-0.067	-0.065	35.211	-0.114	-0.114	0.000	0.000	0.000	0.000
235	A	232	ILE	0	0.027	0.034	33.784	0.274	0.274	0.000	0.000	0.000	0.000
236	A	233	SER	0	0.013	0.003	37.339	-0.101	-0.101	0.000	0.000	0.000	0.000
237	A	234	ILE	0	-0.036	-0.007	35.144	0.133	0.133	0.000	0.000	0.000	0.000
238	A	235	ASN	0	0.021	-0.022	39.340	-0.112	-0.112	0.000	0.000	0.000	0.000
239	A	236	GLY	0	0.001	0.004	42.462	0.133	0.133	0.000	0.000	0.000	0.000
240	A	237	GLY	0	-0.023	-0.027	44.796	0.158	0.158	0.000	0.000	0.000	0.000
241	A	238	HIS	-1	-0.886	-0.918	46.259	-6.680	-6.680	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)